A density functional study of 17O, 14N and 2H electric field gradient tensors in the real crystalline structure of α-glycine

A density functional theory (DFT) study was carried out to calculate 17O, 14N and 2H electric field gradient (EFG) tensors in accurate neutron diffraction structures of α-glycine at 288 and 427 K. B3LYP is the used method and 6-311+G⁎ and 6-311++G⁎⁎ are the basis sets in the calculations of EFG tensors at the sites of 17O, 14N and 2H nuclei in the monomer and the octameric cluster of α-glycine at two temperatures. Quadrupole coupling constants and asymmetry parameters are the converted parameters of calculated EFG tensors to experimentally measurable ones. The calculated results of monomer and the target molecule in octameric cluster reveal that hydrogen-bonding interactions play an important role in the crystalline structure of α-glycine where the results of the target molecule in octameric cluster are in good agreement with the experiments.